N-[(2R)-1-cyano-3-hydroxypropan-2-yl]-4-methylbenzenesulfonamide

C11H14N2O3S — CID 14077349

IUPACN-[(2R)-1-cyano-3-hydroxypropan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CO)CC#N)cc1
InChIInChI=1S/C11H14N2O3S/c1-9-2-4-11(5-3-9)17(15,16)13-10(8-14)6-7-12/h2-5,10,13-14H,6,8H2,1H3/t10-/m1/s1
InChIKeyFMVACLRQBHHXQA-SNVBAGLBSA-N
MW254.31 g/mol
LogP0.55
Rot. Bonds5

About N-[(2R)-1-cyano-3-hydroxypropan-2-yl]-4-methylbenzenesulfonamide

N-[(2R)-1-cyano-3-hydroxypropan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 14077349) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is N-[(2R)-1-cyano-3-hydroxypropan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-1-cyano-3-hydroxypropan-2-yl]-4-methylbenzenesulfonamide
PubChem CID14077349
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC NameN-[(2R)-1-cyano-3-hydroxypropan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CO)CC#N)cc1
InChIInChI=1S/C11H14N2O3S/c1-9-2-4-11(5-3-9)17(15,16)13-10(8-14)6-7-12/h2-5,10,13-14H,6,8H2,1H3/t10-/m1/s1
InChIKeyFMVACLRQBHHXQA-SNVBAGLBSA-N
XLogP0.55
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-cyano-3-hydroxypropan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2R)-1-cyano-3-hydroxypropan-2-yl]-4-methylbenzenesulfonamide (CID 14077349) is N-[(2R)-1-cyano-3-hydroxypropan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2R)-1-cyano-3-hydroxypropan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2R)-1-cyano-3-hydroxypropan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](CO)CC#N)cc1.
What is the InChIKey of N-[(2R)-1-cyano-3-hydroxypropan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is FMVACLRQBHHXQA-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-9-2-4-11(5-3-9)17(15,16)13-10(8-14)6-7-12/h2-5,10,13-14H,6,8H2,1H3/t10-/m1/s1.
What are the key properties of N-[(2R)-1-cyano-3-hydroxypropan-2-yl]-4-methylbenzenesulfonamide?
N-[(2R)-1-cyano-3-hydroxypropan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 254.31 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-cyano-3-hydroxypropan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 14077349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).